esprocarb_CONF32_gas

Title:	esprocarb_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368105
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H23NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
esprocarb_CONF32_gas
S	-0.504836	1.876945	-0.062018
O	0.514256	-0.102483	-1.473107
N	1.779042	0.551795	0.291305
C	2.882845	-0.362328	-0.041204
C	2.496004	-1.842742	0.128171
C	3.516295	-0.040777	-1.393077
C	3.724926	-2.736399	-0.020916
C	1.831683	-2.094466	1.478393
C	1.968450	1.430233	1.432966
C	0.695053	0.608850	-0.510773
C	2.738890	2.698039	1.096675
C	-1.873473	1.398636	-1.160164
C	-2.755156	0.340540	-0.567788
C	-3.751717	0.688747	0.339905
C	-2.593710	-0.999926	-0.904013
C	-4.570806	-0.277836	0.900126
C	-3.413893	-1.969025	-0.344233
C	-4.403107	-1.612608	0.559567
H	3.641108	-0.152265	0.721357
H	1.786783	-2.104273	-0.660116
H	3.673211	1.033234	-1.495702
H	4.491386	-0.518603	-1.477997
H	2.899593	-0.374700	-2.224200
H	3.460031	-3.779772	0.153532
H	4.165323	-2.680951	-1.015766
H	4.499799	-2.472883	0.703932
H	0.910450	-1.525942	1.600214
H	1.576347	-3.149107	1.588445
H	2.500551	-1.836749	2.304343
H	1.000090	1.677015	1.869968
H	2.494973	0.861038	2.200944
H	3.734986	2.469847	0.715609
H	2.214128	3.285960	0.344042
H	2.858236	3.318523	1.985119
H	-1.452205	1.094359	-2.116674
H	-2.429140	2.323585	-1.320473
H	-3.887678	1.729055	0.612511
H	-1.818055	-1.284673	-1.602179
H	-5.342917	0.010723	1.601655
H	-3.278298	-3.007526	-0.617474
H	-5.043448	-2.369305	0.993793

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C10	1.802548
S1	C12	1.818755
O2	C10	1.210276
N3	C4	1.471246
N3	C9	1.452900
N3	C10	1.349673
C4	H19	1.095714
C4	C6	1.527159
C4	C5	1.539467
C5	C8	1.525709
C5	C7	1.526794
C5	H20	1.092149
C6	H21	1.090254
C6	H23	1.087470
C6	H22	1.089188
C7	H25	1.089381
C7	H24	1.090518
C7	H26	1.093286
C8	H29	1.093616
C8	H27	1.089371
C8	H28	1.090677
C9	C11	1.521184
C9	H31	1.091329
C9	H30	1.090685
C11	H34	1.090219
C11	H33	1.089717
C11	H32	1.090637
C12	H35	1.088560
C12	H36	1.090869
C12	C13	1.499280
C13	C14	1.392224
C13	C15	1.391388
C14	H37	1.083993
C14	C16	1.385293
C15	H38	1.081738
C15	C17	1.387518
C16	H39	1.082388
C16	C18	1.387703
C17	C18	1.386518
C17	H40	1.082373
C18	H41	1.082210

Total SCF energy

	Value	Units
Total Energy	-1113.71958526	Eh
Nuclear Repulsion	1506.27035990	Eh
Electronic Energy	-2619.98994516	Eh
One Electron Energy	-4512.56922105	Eh
Two Electron Energy	1892.57927589	Eh
Potential Energy	-2223.40133735	Eh
Kinetic Energy	1109.68175209	Eh
Virial Ratio	2.00363873
Dispersion correction	-0.020051004	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.47625	-20.91327	0.56297
y	-7.16293	7.34240	0.17947
z	4.92264	-4.26142	0.66122
μ [Debye]			2.25398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.71958526	Eh
Final Single Point Energy	-1113.73963627
Nuclear Repulsion	1506.2703599	Eh
Dispersion correction	-0.020051004	Eh

Report data

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